2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 589219
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: c1(sc(nn1)COC)NC(=O)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C13H20N4O3S/c1-20-7-12-15-16-13(21-12)14-11(19)6-17-8-2-3-9(17)5-10(18)4-8/h8-10,18H,2-7H2,1H3,(H,14,16,19)/t8-,9+,10+
• InChIKey: ICBHXSOYKAKCTR-MYJAWHEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.18877
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3532555
• LogD (pH = 7.4): -0.66850245
• Log P: -0.64591485
• 摩尔折射率: 80.6543 cm^3
• 极化性: 30.216969 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.83
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5